6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

C23H14Cl2F4N6O — CID 58065269

IUPAC6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESFc1cccc(Cl)c1-c1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H14Cl2F4N6O/c24-14-6-8-15(9-7-14)31-21-32-20(19-17(25)2-1-3-18(19)26)33-22(34-21)35-30-12-13-4-10-16(11-5-13)36-23(27,28)29/h1-12H,(H2,31,32,33,34,35)/b30-12+
InChIKeyBPRHZPGHEWXHAR-PNQUVVCRSA-N
MW537.30 g/mol
LogP7.07
Rot. Bonds7

About 6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 58065269) has the molecular formula C23H14Cl2F4N6O and a molecular weight of 537.30 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID58065269
Molecular FormulaC23H14Cl2F4N6O
Molecular Weight537.30 g/mol
Exact Mass536.05
IUPAC Name6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESFc1cccc(Cl)c1-c1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H14Cl2F4N6O/c24-14-6-8-15(9-7-14)31-21-32-20(19-17(25)2-1-3-18(19)26)33-22(34-21)35-30-12-13-4-10-16(11-5-13)36-23(27,28)29/h1-12H,(H2,31,32,33,34,35)/b30-12+
InChIKeyBPRHZPGHEWXHAR-PNQUVVCRSA-N
XLogP7.07
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.30
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (CID 58065269) is 6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is Fc1cccc(Cl)c1-c1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is BPRHZPGHEWXHAR-PNQUVVCRSA-N. The full InChI is InChI=1S/C23H14Cl2F4N6O/c24-14-6-8-15(9-7-14)31-21-32-20(19-17(25)2-1-3-18(19)26)33-22(34-21)35-30-12-13-4-10-16(11-5-13)36-23(27,28)29/h1-12H,(H2,31,32,33,34,35)/b30-12+.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 537.30 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-4-N-(4-chlorophenyl)-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58065269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).